CID 7174608

925200-03-9

Structural Information

Molecular Formula
C13H21N3O4S
SMILES
CCN1C(=C(C(=N1)C)S(=O)(=O)N2CCC(CC2)C(=O)O)C
InChI
InChI=1S/C13H21N3O4S/c1-4-16-10(3)12(9(2)14-16)21(19,20)15-7-5-11(6-8-15)13(17)18/h11H,4-8H2,1-3H3,(H,17,18)
InChIKey
IQLHRFVHVIEJGI-UHFFFAOYSA-N
Compound name
1-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.12527 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.13255 172.6
[M+Na]+ 338.11449 180.2
[M-H]- 314.11799 174.3
[M+NH4]+ 333.15909 185.0
[M+K]+ 354.08843 176.8
[M+H-H2O]+ 298.12253 165.6
[M+HCOO]- 360.12347 182.0
[M+CH3COO]- 374.13912 201.4
[M+Na-2H]- 336.09994 169.7
[M]+ 315.12472 174.0
[M]- 315.12582 174.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.